2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid

C12H10ClNO2S2 — CID 113371620

IUPAC2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid
SMILESCc1nc(CSc2ccc(Cl)c(C(=O)O)c2)cs1
InChIInChI=1S/C12H10ClNO2S2/c1-7-14-8(5-17-7)6-18-9-2-3-11(13)10(4-9)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyJISPMOXRWZVBOX-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.10
Rot. Bonds4

About 2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid

2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid (PubChem CID 113371620) has the molecular formula C12H10ClNO2S2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid
PubChem CID113371620
Molecular FormulaC12H10ClNO2S2
Molecular Weight299.80 g/mol
Exact Mass298.98
IUPAC Name2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid
SMILESCc1nc(CSc2ccc(Cl)c(C(=O)O)c2)cs1
InChIInChI=1S/C12H10ClNO2S2/c1-7-14-8(5-17-7)6-18-9-2-3-11(13)10(4-9)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyJISPMOXRWZVBOX-UHFFFAOYSA-N
XLogP4.10
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 46551500
N-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]acetamide
CID 4795879
2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 79148477
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 43299423
2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633
N-(3,5-dimethylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624321
4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 62645923
2-[ethyl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]acetic acid
CID 119205914
N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55512490
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42112804
2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241681
N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid (CID 113371620) is 2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid is Cc1nc(CSc2ccc(Cl)c(C(=O)O)c2)cs1.
What is the InChIKey of 2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid?
The InChIKey is JISPMOXRWZVBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S2/c1-7-14-8(5-17-7)6-18-9-2-3-11(13)10(4-9)12(15)16/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid?
2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid has a molecular weight of 299.80 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 113371620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).